OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of DIGITOXIGENIN


Physiochemical Properties
Molecular Weight 374.521 nRot 1
Heavy Atom Molecular Weight 340.249 nRig 25
Exact Molecular Weight 374.246 nRing 5
Solubility: LogS -4.423 nHRing 1
Solubility: LogP 4.141 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 64.289
nHD 2 BPOL 36.713
Medicinal Chemistry Properties
QED 0.672
Synth 4.646
Natural Product Likeliness 2.552
NR-PPAR-gamma 0.837
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.028
Pgp-sub 0.997
HIA 0.019
CACO-2 -4.995
Distribution
MDCK 0.0000137
BBB 0.361
PPB 0.966936
VDSS 1.316
Metabolism
FU 0.0367845
CYP1A2-inh 0.069
CYP1A2-sub 0.413
CYP2c19-inh 0.052
CYP2c19-sub 0.562
CYP2c9-inh 0.271
CYP2c9-sub 0.458
CYP2d6-inh 0.025
CYP2d6-sub 0.639
CYP3a4-inh 0.571
CYP3a4-sub 0.21
Excretion
CL 14.228
T12 0.258
Toxicity
hERG 0.19
Ames 0.009
ROA 0.907
SkinSen 0.91
Carcinogencity 0.398
EI 0.036
Respiratory 0.958
NR-Aromatase 0.728
Antiviral Prediction
Antiviral No
Prediction 0.622295
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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